N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C23H23ClN6O2S2 — CID 11214473

About N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 11214473) has the molecular formula C23H23ClN6O2S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 11214473
• Molecular Formula: C23H23ClN6O2S2
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.10
• IUPAC Name: N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccc(Cl)s5)CC4)ncn3)cccc2s1
• InChI: InChI=1S/C23H23ClN6O2S2/c1-14(17-6-7-19(24)33-17)29-8-10-30(11-9-29)20-12-21(26-13-25-20)32-16-4-3-5-18-22(16)28-23(34-18)27-15(2)31/h3-7,12-14H,8-11H2,1-2H3,(H,27,28,31)
• InChIKey: TUWWRPQFBYIVQU-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 11214473) is N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccc(Cl)s5)CC4)ncn3)cccc2s1.

What is the InChIKey of N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is TUWWRPQFBYIVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S2/c1-14(17-6-7-19(24)33-17)29-8-10-30(11-9-29)20-12-21(26-13-25-20)32-16-4-3-5-18-22(16)28-23(34-18)27-15(2)31/h3-7,12-14H,8-11H2,1-2H3,(H,27,28,31).

What are the key properties of N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 515.06 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 11214473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).